Probing on the Stable Structure of Silicon-Doped Charged Magnesium Nanomaterial Sensor: SiMgn±1 (N = 2−12) Clusters DFT Study

Lu Zeng,Ben-Chao Zhu,Xiao-Fan Wei,Jun Zhao,Mei-Kun Liang

doi:10.3389/fmats.2020.00221

Lu Zeng, Ben-Chao Zhu + Show 3 more

Open Access

https://doi.org/10.3389/fmats.2020.00221

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Abstract

The stable structures of silicon-doped charged magnesium nanomaterial sensor, SiMg±1 n(n=2-12) clusters, were systematically investigated using the CALYPSO approach coupled with density functional theory (DFT). The growth mechanism of SiMg±1 n(n=2-12) nanosnsors shows that the tetrahedral and tower-like structures are two basic structures, and almost all other clusters’ geometries are based on their variants. Most importantly, the fascinating SiMg-1 8and SiMg+1 8clusters are obtained through stability calculations of all the lowest energy state of clusters. These two clusters show the strongest local stability and thus can be served as reliable candidates for experimentally fabricated silicon-doped magnesium nanosensor. Electronic structural properties and chemical bonding analysis are also adopted to further study the stability of SiMg-1 8and SiMg+1 8 nanosensors. The theoretical calculations of infrared (IR) and Raman spectra of SiMg-1 8and SiMg+1 8clusters show that their strongest spectral frequencies are distributed in the range of 80 – 240 cm-1. We believe that our studies will stimulate future synthesis of silicon-doped magnesium in IoT nanosensors.

Highlights

Magnesium and silicon, as important optoelectronics and semiconductor sensor materials, have been the frontier of material science (Delgado et al, 2004; Capitán-Vallvey et al, 2006; Wang et al, 2015; Pradeep et al, 2017)
Natural charge population (NCP), natural electronic configuration (NEC), molecular orbitals (MOs) and chemical bonding composition are analyzed by natural bond orbital (NBO)
The harmonic vibration frequency results of each structure are presented in Table 2, which can confirm that there is no imaginary frequency in these structures

Summary

INTRODUCTION

As important optoelectronics and semiconductor sensor materials, have been the frontier of material science (Delgado et al, 2004; Capitán-Vallvey et al, 2006; Wang et al, 2015; Pradeep et al, 2017). Taking silicon-containing nanomaterials as an example, Han and Hagelberg (2001), Han et al (2002, 2007) used density functional theory (DFT) at B3LYP/LanL2DZ level to study MoSin (n = 1–6), Mo2Sin (9−16), and WSin (n = 1–6, 12) clusters Their investigations show that 9MoSi3, Mo2Si10, and WSi16 clusters have relatively higher stability than others and can be served as candidates for their experimental stable nanostructures. A considerable amount of studies have been reported on magnesium clusters (Köhn et al, 2001; Jellinek and Acioli, 2002; Heidari et al, 2011; Xia et al, 2016) These studies theoretically predicted that Mg4, Mg10 and Mg20 clusters have relatively stable structures. This paper is to research the silicon-doped magnesium nano piezoelectric sensor and explore their stable structures through density functional theory (DFT) theoretical calculations. The paper is organized as following: Section “Computational Methods” describes the computational methods, the calculation results are reported and completely discussed in Section “Results and Discussions,” and the final conclusions can be found in Section “Conclusion.”

COMPUTATIONAL METHODS

RESULTS AND DISCUSSION

Methods

CONCLUSION